dpdata

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benchmark performance of import

3

Do a benchmark before working on #522 ## Summary by CodeRabbit - **New Features** - Introduced benchmark tests for import functionality and command line interface operations. - **Tests** - Added...

njzjz

[BUG] Wrong cell shape when convert structure between `vasp/poscar` and `lammps/lmp`

3

### Bug summary When configuration converting between `POSCAR` and `lammps/lmp` via `dpdata`, I get a totally different resulted cell structure. Did I make a mistake or it appears to be...

ZLI-afk

slow to import dpdata

4

I find that it would takes up to 30s to run just `import dpdata` on the login node of HPC. I did some investigation myself and find that it would...

link89

Add `post_func_skip_list` to control execution of post functions

1

In respond to required function associated with recent discussion topic #641 and #642

ZLI-afk

docs: setup uv for readthedocs

2

njzjz

### Summary Add a controller to switch on/off registered post function `rot_lower_triangular` when load system from `POSCAR` ### Detailed Description As `rot_lower_triangular` function may re-orient structure under global coordinates that...

ZLI-afk

improve ASE traj

1

add functions to convert from others formats to ASE traj format

thangckt

### Bug summary Here are really two issues. 1. If I have a lammps/dump file that has some incomplete frames or it contains some comment lines starting with "#", dpdata.System()...

nbzy1995

Added the possibility of reading compressed vasprun.xml files.

1

hyllios

### Bug summary Traceback (most recent call last): File "d:\work\keti\dm\dptrain\2024-3-3-Mg\data.py", line 5, in data = dpdata.LabeledSystem('2024-3-3-Mg\OUTCAR', fmt = 'vasp/outcar') File "C:\Users\13706\AppData\Roaming\Python\Python310\site-packages\dpdata\system.py", line 183, in __init__ self.from_fmt( File "C:\Users\13706\AppData\Roaming\Python\Python310\site-packages\dpdata\system.py", line 220,...

TongaoY